2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate

C17H24N2O4S — CID 21078139

IUPAC2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCC(CN2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H24N2O4S/c1-24(21,22)23-11-10-18-8-6-14(7-9-18)12-19-13-15-4-2-3-5-16(15)17(19)20/h2-5,14H,6-13H2,1H3
InChIKeyDXFRQZLVSFWXQM-UHFFFAOYSA-N
MW352.46 g/mol
LogP1.33
Rot. Bonds6

About 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate

2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate (PubChem CID 21078139) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
PubChem CID21078139
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCN1CCC(CN2Cc3ccccc3C2=O)CC1
InChIInChI=1S/C17H24N2O4S/c1-24(21,22)23-11-10-18-8-6-14(7-9-18)12-19-13-15-4-2-3-5-16(15)17(19)20/h2-5,14H,6-13H2,1H3
InChIKeyDXFRQZLVSFWXQM-UHFFFAOYSA-N
XLogP1.33
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate?
The IUPAC name of 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate (CID 21078139) is 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate.
What is the SMILES notation for 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate?
The canonical SMILES for 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate is CS(=O)(=O)OCCN1CCC(CN2Cc3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate?
The InChIKey is DXFRQZLVSFWXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-24(21,22)23-11-10-18-8-6-14(7-9-18)12-19-13-15-4-2-3-5-16(15)17(19)20/h2-5,14H,6-13H2,1H3.
What are the key properties of 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate?
2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate has a molecular weight of 352.46 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-oxo-1H-isoindol-2-yl)methyl]piperidin-1-yl]ethyl methanesulfonate is sourced from PubChem (CID 21078139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).